Dynamic and static behavior of the H⋯π and E⋯π interactions in EH2 adducts of benzene π-system (E = O, S, Se and Te), elucidated by QTAIM dual functional analysis

2016 ◽  
Vol 18 (15) ◽  
pp. 9948-9960 ◽  
Author(s):  
Satoko Hayashi ◽  
Yuji Sugibayashi ◽  
Waro Nakanishi
Keyword(s):  
Functional Analysis ◽  
Static Behavior ◽  
Π Interactions ◽  
Dual Functional

The nature of the π-HB and π-EB interactions are elucidated for (EH2)-*-π(C6H6) (E = O, S, Se and Te) with QTAIM-DFA. All the interactions were classified by the pure CS interactions and characterized as the vdW nature, with the suggestion of stronger π-EBs relative to π-HBs.

Dynamic and static behavior of hydrogen bonds of the X–H⋯π type (X = F, Cl, Br, I, RO and RR′N; R, R′ = H or Me) in the benzene π-system, elucidated by QTAIM dual functional analysis

2015 ◽  
Vol 17 (43) ◽  
pp. 28879-28891 ◽  
Author(s):  
Yuji Sugibayashi ◽  
Satoko Hayashi ◽  
Waro Nakanishi
Keyword(s):  
Functional Analysis ◽  
Hydrogen Bonds ◽  
Closed Shell ◽  
Static Behavior ◽  
Π Interactions ◽  
Dual Functional

The nature of the X–H-*-π interactions in X–H-*-π(C6H6) (X = F, Cl, Br, I, HO, MeO, H2N, MeHN and Me2N) was elucidated by applying QTAIM dual functional analysis. The interactions were all classified by pure closed-shell interactions and characterized to have the vdW nature.

scholarly journals Behaviour of the XH-*-π and YX-*-π interactions (X, Y = F, Cl, Br and I) in the coronene π-system, as elucidated by QTAIM dual functional analysis with QC calculations

RSC Advances ◽  
2018 ◽  
Vol 8 (29) ◽  
pp. 16349-16361 ◽  
Author(s):  
Satoko Hayashi ◽  
Yuji Sugibayashi ◽  
Waro Nakanishi
Keyword(s):  
Functional Analysis ◽  
Π Interactions ◽  
Dual Functional

The XH-*-π(C24H12) interactions appear on the outside ring of C24H12, while YX-*-π(C24H12) do both on the inside and outside rings.

Dynamic and static behavior of the E–E′ bonds (E, E′ = S and Se) in cystine and derivatives, elucidated by AIM dual functional analysis

RSC Advances ◽  
2015 ◽  
Vol 5 (15) ◽  
pp. 11534-11540 ◽  
Author(s):  
Yutaka Tsubomoto ◽  
Satoko Hayashi ◽  
Waro Nakanishi
Keyword(s):  
Functional Analysis ◽  
Dynamic Behavior ◽  
Static Behavior ◽  
Dual Functional

AIM-DFA (AIM dual functional analysis) is applied to the E–E′ bonds (E, E′ = S and Se) in R-cystine (1), its derivatives and MeEE′Me. The nature of E–E′ is elucidated by (θp, κp: dynamic behavior) and (R, θ: static behavior), through AIM-DFA.

scholarly journals Nature of intramolecular O–H⋯π interactions as elucidated by QTAIM dual functional analysis with QC calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (27) ◽  
pp. 15521-15530
Author(s):  
Satoko Hayashi ◽  
Taro Nishide ◽  
Waro Nakanishi
Keyword(s):  
Functional Analysis ◽  
Π Interactions ◽  
Dual Functional

Intramolecular OH–*–C(π), O–*–C(π) and O–*–H(π) interactions are detected as having a vdW nature, which is typical of an HB with no covalency.

scholarly journals Intrinsic dynamic and static nature of each HB in the multi-HBs between nucleobase pairs and its behavior, elucidated with QTAIM dual functional analysis and QC calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24730-24742
Author(s):  
Waro Nakanishi ◽  
Satoko Hayashi ◽  
Taro Nishide
Keyword(s):  
Functional Analysis ◽  
Molecular Complex ◽  
Dual Functional ◽  
Intrinsic Dynamic ◽  
Static Nature

Each HB in nucleobase pairs (Nu–Nu′) has the nature close to that of a molecular complex, for example. Energies for the formation of Nu–Nu′ are linearly correlated with the summarized values of the compliance constant of each HB in Nu–Nu′.

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